CID 118339

32829-81-5

Structural Information

Molecular Formula
C38H28N8O12S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O12S4/c47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52/h1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
VFJNEFUSFGYWMJ-UHFFFAOYSA-N
Compound name
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

916.0709 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.07818 290.9
[M+Na]+ 939.06012 305.3
[M-H]- 915.06362 296.9
[M+NH4]+ 934.10472 298.5
[M+K]+ 955.03406 291.6
[M+H-H2O]+ 899.06816 275.3
[M+HCOO]- 961.06910 298.7
[M+CH3COO]- 975.08475 300.6
[M+Na-2H]- 937.04557 317.0
[M]+ 916.07035 337.9
[M]- 916.07145 337.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe